Regensburg 2025 – scientific programme

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BP: Fachverband Biologische Physik

BP 30: Protein Structure and Dynamics

BP 30.3: Talk

Thursday, March 20, 2025, 15:30–15:45, H46

Multiscale simulation of protein phase separation — •Supriyo Naskar, Kurt Kremer, and Oleksandra Kukharenko — Max Planck Institute for Polymer Research, Mainz, Germany

The post-translational modifiers such as mono and poly ubiquitins and SUMOs are known for their ability to modulate protein-protein interactions by becoming covalently attached to other target proteins. Despite the high similarity in the tertiary structure and sequence, they differentially influence the target protein properties. In this work, we employed a multiscale simulation approach that encompasses atomistic to different level coarse-grained modelling techniques with data-driven machine-learning methods to explore the structural differences and multidimensional energy landscape of ubiquitin and SUMO and their conjugates. We finally study the influence of distinct features of the targets and modifiers on protein phase separation and aggregation, providing molecular-level insight into the corresponding in vitro measurements and instructing further experiments through adjustment of relevant parameters.

Keywords: protein phase separation; multiscale simulation; ubiquitin; coarse-grained modelling